[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate

C21H27ClO9 — CID 23983717

IUPAC[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
SMILESC=C1CC(OC(=O)C(C)(O)CCl)C2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12
InChIInChI=1S/C21H27ClO9/c1-9-5-14(30-18(25)20(4,27)7-22)16-17(15-10(2)13(24)6-12(9)15)31-19(26)21(16,28)8-29-11(3)23/h12-17,24,27-28H,1-2,5-8H2,3-4H3
InChIKeyHXLKSDHARGZRCZ-UHFFFAOYSA-N
MW458.89 g/mol
LogP0.24
Rot. Bonds5

About [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate

[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate (PubChem CID 23983717) has the molecular formula C21H27ClO9 and a molecular weight of 458.89 g/mol. Its IUPAC name is [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Name[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
PubChem CID23983717
Molecular FormulaC21H27ClO9
Molecular Weight458.89 g/mol
Exact Mass458.13
IUPAC Name[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate
SMILESC=C1CC(OC(=O)C(C)(O)CCl)C2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12
InChIInChI=1S/C21H27ClO9/c1-9-5-14(30-18(25)20(4,27)7-22)16-17(15-10(2)13(24)6-12(9)15)31-19(26)21(16,28)8-29-11(3)23/h12-17,24,27-28H,1-2,5-8H2,3-4H3
InChIKeyHXLKSDHARGZRCZ-UHFFFAOYSA-N
XLogP0.24
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.89
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4R,6aR,8R,9S,9aS,9bR)-8-acetyloxy-9-hydroxy-9-(hydroxymethyl)-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-3-chloro-2-hydroxy-2-methylpropanoate
CID 163080272
[(3S,3aR,4S,6aR,8S,9aR,9bR)-8-hydroxy-3-methyl-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydro-3H-azuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
CID 24862582
[4-benzoyloxy-3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-2-oxo-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-8-yl] benzoate
CID 122648043
3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
CID 122648045
(8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl) 3-hydroxy-2-methylprop-2-enoate
CID 146158709
(3S,3aR,6aR,8R,9aR,9bR)-8-hydroxy-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one
CID 100913931
[(3aR,4S,6aR,8R,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (2R)-2-ethoxy-3-hydroxy-2-methylpropanoate
CID 163067973
[(3aS,4S,6aR,9aS,9bS)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate
CID 138106593
8-hydroxy-3,6,9-trimethylidene-4-(2-methylpropoxy)-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 163075719
[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
CID 163018333
[8-acetyloxy-9-hydroxy-9-(hydroxymethyl)-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-acetyloxy-3-chloropropanoate
CID 163027867
[(3aR,4S,6aR,8S,9aR,9bR)-4-acetyloxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-8-yl] acetate
CID 14137176

Frequently Asked Questions

What is the IUPAC name of [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The IUPAC name of [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate (CID 23983717) is [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate is C=C1CC(OC(=O)C(C)(O)CCl)C2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12.
What is the InChIKey of [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
The InChIKey is HXLKSDHARGZRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO9/c1-9-5-14(30-18(25)20(4,27)7-22)16-17(15-10(2)13(24)6-12(9)15)31-19(26)21(16,28)8-29-11(3)23/h12-17,24,27-28H,1-2,5-8H2,3-4H3.
What are the key properties of [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate?
[3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate has a molecular weight of 458.89 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acetyloxymethyl)-3,8-dihydroxy-6,9-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 3-chloro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 23983717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).